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pro vyhledávání: '"Blaschke, Simon"'
For the interpretation of spectra of magnetic stellar objects such as magnetic white dwarfs (WDs) highly accurate quantum chemical predictions for atoms and molecules in finite magnetic field are required. Especially the accurate description of elect
Externí odkaz:
http://arxiv.org/abs/2409.20267
Autor:
Hollands, Mark A., Stopkowicz, Stella, Kitsaras, Marios-Petros, Hampe, Florian, Blaschke, Simon, Hermes, J. J.
Magnetic white dwarfs with field strengths below 10 MG are easy to recognise since the Zeeman splitting of spectral lines appears proportional to the magnetic field strength. For fields $\geq 100$ MG, however, transition wavelengths become chaotic, r
Externí odkaz:
http://arxiv.org/abs/2301.04665
Autor:
Gauss, Jürgen, Blaschke, Simon, Burger, Sophia, Nottoli, Tommaso, Lipparini, Filippo, Stopkowicz, Stella
A rigorous analysis is carried out concerning the use of Cholesky decomposition (CD) of two-electron integrals in the case of quantum-chemical calculations with finite or perturbative magnetic fields and gauge-including atomic orbitals. We investigat
Externí odkaz:
http://arxiv.org/abs/2205.07035
Publikováno v:
Journal of Chemical Physics; 7/14/2024, Vol. 161 Issue 2, p1-11, 11p
Autor:
Mess, Filip1 (AUTHOR) filip.mess@tum.de, Blaschke, Simon1 (AUTHOR) filip.mess@tum.de, Schick, Teresa S.1 (AUTHOR), Friedrich, Julian1 (AUTHOR) filip.mess@tum.de
Publikováno v:
PLoS ONE. 6/10/2024, Vol. 19 Issue 6, p1-25. 25p.
Autor:
Blaschke, Simon, Stopkowicz, Stella
In large-scale quantum-chemical calculations the electron-repulsion integral (ERI) tensor rapidly becomes the bottleneck in terms of memory and disk space. When an external finite magnetic field is employed, this problem becomes even more pronounced
Externí odkaz:
http://arxiv.org/abs/2108.11370
Publikováno v:
Frontiers in Public Health; 2024, p01-19, 19p
Akademický článek
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Autor:
Blaschke, Simon1 (AUTHOR) simon.blaschke@tum.de, Carl, Johannes2 (AUTHOR), Pelster, Klaus3 (AUTHOR), Mess, Filip1 (AUTHOR)
Publikováno v:
BMC Public Health. 3/10/2023, Vol. 23 Issue 1, p1-16. 16p. 2 Diagrams, 5 Charts.
Autor:
Blaschke, Simon, Stopkowicz, Stella
Publikováno v:
Journal of Chemical Physics; 1/28/2022, Vol. 156 Issue 4, p1-13, 13p